C40H54O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VSH7
FormulaC40H54O6
IUPAC InChI Key
IOGXUTZMCFOAOS-JAIHNNQWSA-N
IUPAC InChI
InChI=1S/C40H54O6/c1-24-13-19-39-22-21-38(7)37(6)18-14-29-35(3,4)31(45-32(42)12-10-26-9-11-27(41)28(23-26)44-8)16-17-36(29,5)30(37)15-20-40(38,46-34(39)43)33(39)25(24)2/h9-12,15,20,23-25,29-31,33,41H,13-14,16-19,21-22H2,1-8H3/b12-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38+,39+,40+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC[C@@]2([C@@H]4[C@@H](C)[C@H](C)CC2)C(=O)O3)C)C)ccc1O
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID1249919
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:09 (hh:mm:ss)

Other conformers for this molecule (1-3 of 3)

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